Aliaksandr V. Yakutovich^1*, Johannes Hoja², Daniele Passerone¹, Alexandre Tkatchenko², Carlo A. Pignedoli^1*

1 Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science, CH-8600 Dübendorf, Switzerland

2 Physics and Materials Science Research Unit, University of Luxembourg, 1511 Luxembourg, Luxembourg

* Corresponding authors emails: aliaksandr.yakutovich@epfl.ch, carlo.pignedoli@empa.ch

DOI10.24435/materialscloud:2018.0018/v1 [version v1]

Publication date: Nov 23, 2018

How to cite this record

Aliaksandr V. Yakutovich, Johannes Hoja, Daniele Passerone, Alexandre Tkatchenko, Carlo A. Pignedoli, Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), Materials Cloud Archive 2018.0018/v1 (2018), https://doi.org/10.24435/materialscloud:2018.0018/v1

Description

We provide the input files to reproduce the data presented in the work: Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) The files are subdivided in directories named after the figures/table of the manuscript A. V. Yakutovich, J. Hoja, D. Passerone, Alexandre Tkatchenko, C. A. Pignedoli J. Am. Chem. Soc., 140, 1401-1408 (2018) DOI: 10.1021/jacs.7b10980 In the work, we unravel the origin of the recently observed striking enantioselectivity of the PdGa(111) surface with respect to the adsorption of a small organic molecule, 9-ethynylphenanthrene, using first-principles calculations. It turns out that the key ingredient to understand the experimental evidence is the appropriate description of van der Waals interactions beyond the widely employed atomic pairwise approximation. A recently developed van der Waals-inclusive density functional method, which encompasses dielectric screening effects, reveals the origin of the experimentally observed enantioselectivity and provides conclusive evidence of chiral recognition on a bimetallic surface driven by dispersion interactions.

Materials Cloud sections using this data

Files

File name	Size	Description
pdga_pd1.tar.gz MD5md5:f69dcb1782012bbe963ab17c671e9408	519.4 MiB	Input files to reproduce the results presented in the manuscript.
README.txt MD5md5:cbe6d378899d808b609a37fd895522e7	1.6 KiB	Content of sub-folders that are present in the pdga_pd1.tar.gz archive.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT MARVEL van der Waals interactions many-body dispersion PdGa chirality many-body dispersion